Materials Data on Cs2ZnSn3Se8 by Materials Project
Cs2ZnSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.19 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.50–2.52 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.60 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.63 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Zn2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+, one Zn2+, and one Sn4+ atom.